(2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,26-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol

C30H41N7O4 — CID 177367538

About (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,26-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol

(2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,26-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol (PubChem CID 177367538) has the molecular formula C30H41N7O4 and a molecular weight of 563.70 g/mol. Its IUPAC name is (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,26-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol.

Molecular Properties

• Compound Name: (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,26-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol
• PubChem CID: 177367538
• Molecular Formula: C30H41N7O4
• Molecular Weight: 563.70 g/mol
• Exact Mass: 563.32
• IUPAC Name: (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,26-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol
• SMILES: CCN1Cc2c(c(OC(C)C)nn2C[C@H](C)O)/C=C/c2cnc3ccc(cn23)-c2c(COC)nn(C)c2O[C@@H](C)C1
• InChI: InChI=1S/C30H41N7O4/c1-8-35-15-21(5)41-30-28(25(18-39-7)32-34(30)6)22-9-12-27-31-13-23(36(27)16-22)10-11-24-26(17-35)37(14-20(4)38)33-29(24)40-19(2)3/h9-13,16,19-21,38H,8,14-15,17-18H2,1-7H3/b11-10+/t20-,21-/m0/s1
• InChIKey: MYICESWXCGXNQR-YGEFIYNQSA-N
• XLogP: 4.02
• TPSA: 104.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.70
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,26-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol?

The IUPAC name of (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,26-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol (CID 177367538) is (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,26-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol.

What is the SMILES notation for (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,26-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol?

The canonical SMILES for (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,26-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol is CCN1Cc2c(c(OC(C)C)nn2C[C@H](C)O)/C=C/c2cnc3ccc(cn23)-c2c(COC)nn(C)c2O[C@@H](C)C1.

What is the InChIKey of (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,26-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol?

The InChIKey is MYICESWXCGXNQR-YGEFIYNQSA-N. The full InChI is InChI=1S/C30H41N7O4/c1-8-35-15-21(5)41-30-28(25(18-39-7)32-34(30)6)22-9-12-27-31-13-23(36(27)16-22)10-11-24-26(17-35)37(14-20(4)38)33-29(24)40-19(2)3/h9-13,16,19-21,38H,8,14-15,17-18H2,1-7H3/b11-10+/t20-,21-/m0/s1.

What are the key properties of (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,26-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol?

(2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,26-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol has a molecular weight of 563.70 g/mol, XLogP of 4.02, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-1-[(8S,17E)-10-ethyl-3-(methoxymethyl)-5,8-dimethyl-15-propan-2-yloxy-7-oxa-4,5,10,13,14,21,26-heptazapentacyclo[17.5.2.02,6.012,16.022,26]hexacosa-1(25),2(6),3,12(16),14,17,19,21,23-nonaen-13-yl]propan-2-ol is sourced from PubChem (CID 177367538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).